#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:35:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180478 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/47/7214751.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7214751
loop_
_publ_author_name
'Yang, Hui'
'Zhang, Hai-Xia'
'Hou, Duan-Chuan'
'Li, Tie-Hu'
'Zhang, Jian'
_publ_section_title
;
 Assembly between various molecular-building-blocks for network diversity
 of zinc--1,3,5-benzenetricarboxylate frameworks
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              8684
_journal_paper_doi               10.1039/c2ce26290h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C39 H31 N3 O22 Zn5'
_chemical_formula_sum            'C39 H31 N3 O22 Zn5'
_chemical_formula_weight         1220.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.480(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.060(12)
_cell_length_b                   12.104(8)
_cell_length_c                   31.65(2)
_cell_measurement_temperature    293(2)
_cell_volume                     6918(8)
_computing_cell_refinement       'SMART and SAINT (Siemens,1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SMART and SAINT (Siemens,1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_av_sigmaI/netI    0.1536
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            37870
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.766
_exptl_absorpt_correction_T_max  0.7190
_exptl_absorpt_correction_T_min  0.6194
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2444
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.988
_refine_diff_density_min         -2.283
_refine_diff_density_rms         0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         11972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.1136
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2915
_refine_ls_wR_factor_ref         0.3191
_reflns_number_gt                7056
_reflns_number_total             11972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26290h.txt
_cod_data_source_block           2
_cod_original_cell_volume        6919(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7214751
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.04406(6) 0.59888(11) 0.51347(4) 0.0422(4) Uani 1 1 d .
Zn2 Zn 0.54498(5) 0.40093(8) 0.48757(3) 0.0199(3) Uani 1 1 d .
Zn3 Zn 0.66586(6) 0.50203(8) 0.19005(3) 0.0242(3) Uani 1 1 d .
Zn4 Zn 0.75465(6) 0.40818(8) 0.26871(3) 0.0269(3) Uani 1 1 d .
Zn5 Zn 0.85463(7) 0.53162(12) 0.19460(4) 0.0476(4) Uani 1 1 d .
O1 O 0.0914(6) 0.9187(11) 0.3430(4) 0.103(5) Uani 1 1 d .
O2 O 0.0598(6) 0.8844(9) 0.2779(4) 0.089(3) Uani 1 1 d .
O3 O -0.1532(8) 0.6126(8) 0.2514(4) 0.111(5) Uani 1 1 d .
O4 O -0.1662(5) 0.4860(8) 0.3012(3) 0.058(2) Uani 1 1 d .
O5 O -0.0458(6) 0.5105(9) 0.4364(3) 0.074(3) Uani 1 1 d .
O6 O 0.0194(5) 0.6558(8) 0.4553(3) 0.061(2) Uani 1 1 d .
O7 O 0.3993(6) 0.8252(8) 0.2716(2) 0.081(3) Uani 1 1 d .
O8 O 0.3991(4) 0.8921(5) 0.3366(2) 0.0381(17) Uani 1 1 d .
O9 O 0.4838(4) 0.6273(6) 0.45015(19) 0.0420(18) Uani 1 1 d .
O10 O 0.5524(4) 0.4783(6) 0.4303(2) 0.0444(18) Uani 1 1 d .
O11 O 0.6678(4) 0.4805(6) 0.29321(19) 0.0361(16) Uani 1 1 d .
O12 O 0.6204(4) 0.5797(5) 0.23915(17) 0.0305(14) Uani 1 1 d .
O13 O 0.1125(4) 0.4826(7) 0.4845(3) 0.054(2) Uani 1 1 d .
O14 O 0.0484(4) 0.3308(8) 0.4619(3) 0.060(2) Uani 1 1 d .
O15 O 0.1946(4) 0.1167(7) 0.3528(3) 0.056(2) Uani 1 1 d .
O16 O 0.3170(4) 0.1143(6) 0.3546(2) 0.0375(17) Uani 1 1 d .
O17 O 0.4455(3) 0.3437(6) 0.4682(2) 0.0377(16) Uani 1 1 d .
O18 O 0.3796(4) 0.4910(6) 0.4894(2) 0.0375(16) Uani 1 1 d .
O19 O 0.1187(4) 0.7105(6) 0.5313(2) 0.0480(19) Uani 1 1 d .
O20 O 0.6045(4) 0.2622(5) 0.47885(19) 0.0342(15) Uani 1 1 d .
O21 O 0.7595(4) 0.2559(6) 0.2878(2) 0.0497(19) Uani 1 1 d .
O22 O 0.7612(4) 0.4356(5) 0.20845(18) 0.0310(14) Uani 1 1 d .
C1 C 0.0076(7) 0.7746(11) 0.3297(4) 0.058(3) Uani 1 1 d .
C2 C -0.0413(7) 0.7202(10) 0.3011(4) 0.053(3) Uani 1 1 d .
H3 H -0.0434 0.7430 0.2724 0.063 Uiso 1 1 calc R
C3 C -0.0873(7) 0.6319(10) 0.3151(4) 0.050(3) Uani 1 1 d .
C4 C -0.0818(8) 0.5959(11) 0.3568(4) 0.063(4) Uani 1 1 d .
H6 H -0.1126 0.5379 0.3666 0.075 Uiso 1 1 calc R
C5 C -0.0283(6) 0.6484(11) 0.3853(4) 0.049(3) Uani 1 1 d .
C6 C 0.0160(6) 0.7371(11) 0.3723(4) 0.057(3) Uani 1 1 d .
H9 H 0.0504 0.7711 0.3912 0.069 Uiso 1 1 calc R
C7 C 0.0541(7) 0.8659(14) 0.3156(5) 0.070(4) Uani 1 1 d .
C8 C -0.1362(7) 0.5755(10) 0.2875(4) 0.054(3) Uani 1 1 d .
C9 C -0.0199(7) 0.6035(11) 0.4293(4) 0.054(3) Uani 1 1 d .
C10 C 0.4713(7) 0.7317(9) 0.3239(3) 0.045(3) Uani 1 1 d .
C11 C 0.4719(6) 0.6967(8) 0.3650(3) 0.039(2) Uani 1 1 d .
H12 H 0.4400 0.7304 0.3849 0.046 Uiso 1 1 calc R
C12 C 0.5205(6) 0.6092(8) 0.3781(3) 0.036(2) Uani 1 1 d .
C13 C 0.5673(5) 0.5651(8) 0.3499(2) 0.032(2) Uani 1 1 d .
H15 H 0.5999 0.5078 0.3588 0.038 Uiso 1 1 calc R
C14 C 0.5697(5) 0.6011(7) 0.3071(3) 0.028(2) Uani 1 1 d .
C15 C 0.5203(6) 0.6823(9) 0.2937(3) 0.037(2) Uani 1 1 d .
H18 H 0.5190 0.7048 0.2650 0.045 Uiso 1 1 calc R
C16 C 0.4193(5) 0.8245(9) 0.3093(3) 0.038(2) Uani 1 1 d .
C17 C 0.5182(6) 0.5661(9) 0.4231(3) 0.037(2) Uani 1 1 d .
C18 C 0.6221(5) 0.5483(7) 0.2775(3) 0.027(2) Uani 1 1 d .
C19 C 0.1820(6) 0.3447(11) 0.4511(3) 0.049(3) Uani 1 1 d .
C20 C 0.1846(6) 0.2579(10) 0.4185(3) 0.046(3) Uani 1 1 d .
H21 H 0.1409 0.2218 0.4090 0.055 Uiso 1 1 calc R
C21 C 0.2505(5) 0.2320(8) 0.4029(3) 0.030(2) Uani 1 1 d .
C22 C 0.3214(5) 0.2676(7) 0.4214(3) 0.0268(19) Uani 1 1 d .
H24 H 0.3676 0.2386 0.4126 0.032 Uiso 1 1 calc R
C23 C 0.3154(5) 0.3492(8) 0.4537(3) 0.033(2) Uani 1 1 d .
C24 C 0.2467(5) 0.3873(9) 0.4668(3) 0.036(2) Uani 1 1 d .
H27 H 0.2446 0.4446 0.4873 0.044 Uiso 1 1 calc R
C25 C 0.1102(7) 0.3867(11) 0.4662(4) 0.052(3) Uani 1 1 d .
C26 C 0.2543(5) 0.1461(8) 0.3675(3) 0.0256(19) Uani 1 1 d .
C27 C 0.3830(5) 0.3975(8) 0.4719(3) 0.031(2) Uani 1 1 d .
C28 C 0.1746(5) 0.6977(9) 0.5550(3) 0.038(2) Uani 1 1 d .
C29 C 0.2177(7) 0.5963(10) 0.5626(4) 0.053(3) Uani 1 1 d .
H29A H 0.2470 0.5770 0.5374 0.064 Uiso 1 1 calc R
H29B H 0.1844 0.5338 0.5693 0.064 Uiso 1 1 calc R
C30 C 0.2691(7) 0.6222(13) 0.6004(4) 0.063(4) Uani 1 1 d .
H30A H 0.3184 0.5883 0.5963 0.075 Uiso 1 1 calc R
H30B H 0.2478 0.5934 0.6269 0.075 Uiso 1 1 calc R
C31 C 0.2754(8) 0.7512(13) 0.6020(4) 0.067(4) Uani 1 1 d .
H31A H 0.2712 0.7797 0.6312 0.081 Uiso 1 1 calc R
H31B H 0.3221 0.7778 0.5894 0.081 Uiso 1 1 calc R
C32 C 0.5735(10) 0.0346(11) 0.5466(4) 0.071(4) Uani 1 1 d .
H32A H 0.5860 0.0359 0.5771 0.086 Uiso 1 1 calc R
H32B H 0.5278 -0.0097 0.5428 0.086 Uiso 1 1 calc R
C33 C 0.6308(13) -0.0140(13) 0.5245(6) 0.103(7) Uani 1 1 d .
H33A H 0.6156 -0.0872 0.5134 0.124 Uiso 1 1 calc R
H33B H 0.6748 -0.0238 0.5430 0.124 Uiso 1 1 calc R
C34 C 0.6484(9) 0.0685(10) 0.4869(4) 0.062(3) Uani 1 1 d .
H34A H 0.7019 0.0858 0.4858 0.074 Uiso 1 1 calc R
H34B H 0.6324 0.0372 0.4594 0.074 Uiso 1 1 calc R
C35 C 0.6036(6) 0.1699(8) 0.4979(3) 0.039(2) Uani 1 1 d .
C36 C 0.8614(8) -0.0005(12) 0.2877(6) 0.074(4) Uani 1 1 d .
H36A H 0.8931 -0.0146 0.3128 0.088 Uiso 1 1 calc R
H36B H 0.8446 -0.0719 0.2757 0.088 Uiso 1 1 calc R
C37 C 0.8995(9) 0.0649(13) 0.2568(6) 0.081(5) Uani 1 1 d .
H37A H 0.8903 0.0351 0.2281 0.097 Uiso 1 1 calc R
H37B H 0.9535 0.0639 0.2624 0.097 Uiso 1 1 calc R
C38 C 0.8690(7) 0.1853(11) 0.2601(4) 0.062(3) Uani 1 1 d .
H38A H 0.9046 0.2332 0.2755 0.074 Uiso 1 1 calc R
H38B H 0.8601 0.2169 0.2317 0.074 Uiso 1 1 calc R
C39 C 0.8042(6) 0.1768(9) 0.2818(3) 0.040(2) Uani 1 1 d .
N1 N 0.2082(6) 0.7818(9) 0.5751(3) 0.056(3) Uani 1 1 d .
H1 H 0.1924 0.8503 0.5728 0.067 Uiso 1 1 calc R
N2 N 0.5604(6) 0.1470(8) 0.5318(3) 0.050(2) Uani 1 1 d .
H2 H 0.5289 0.1936 0.5432 0.061 Uiso 1 1 calc R
N3 N 0.7950(8) 0.0748(10) 0.2987(5) 0.085(4) Uani 1 1 d .
H3A H 0.7567 0.0544 0.3138 0.102 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O19 Zn1 O6 99.9(3) . .
O19 Zn1 O14 99.4(3) . 3_566
O6 Zn1 O14 91.8(4) . 3_566
O19 Zn1 O5 102.2(4) . 3_566
O6 Zn1 O5 157.5(4) . 3_566
O14 Zn1 O5 88.9(4) 3_566 3_566
O19 Zn1 O13 100.4(3) . .
O6 Zn1 O13 87.5(4) . .
O14 Zn1 O13 160.0(3) 3_566 .
O5 Zn1 O13 84.3(4) 3_566 .
O19 Zn1 Zn1 169.2(2) . 3_566
O6 Zn1 Zn1 84.3(2) . 3_566
O14 Zn1 Zn1 90.4(2) 3_566 3_566
O5 Zn1 Zn1 73.2(3) 3_566 3_566
O13 Zn1 Zn1 69.6(2) . 3_566
O20 Zn2 O17 98.4(3) . .
O20 Zn2 O18 103.3(3) . 3_666
O17 Zn2 O18 158.2(3) . 3_666
O20 Zn2 O10 102.8(3) . .
O17 Zn2 O10 87.3(3) . .
O18 Zn2 O10 88.5(3) 3_666 .
O20 Zn2 O9 97.5(3) . 3_666
O17 Zn2 O9 90.1(3) . 3_666
O18 Zn2 O9 86.4(3) 3_666 3_666
O10 Zn2 O9 159.7(3) . 3_666
O20 Zn2 Zn2 172.55(18) . 3_666
O17 Zn2 Zn2 82.6(2) . 3_666
O18 Zn2 Zn2 75.7(2) 3_666 3_666
O10 Zn2 Zn2 84.6(2) . 3_666
O9 Zn2 Zn2 75.07(19) 3_666 3_666
O8 Zn3 O22 111.5(3) 2_645 .
O8 Zn3 O16 104.8(3) 2_645 2_655
O22 Zn3 O16 110.2(3) . 2_655
O8 Zn3 O12 113.9(3) 2_645 .
O22 Zn3 O12 108.9(3) . .
O16 Zn3 O12 107.4(3) 2_655 .
O22 Zn4 O21 117.8(3) . .
O22 Zn4 O11 111.6(3) . .
O21 Zn4 O11 109.6(3) . .
O22 Zn4 O4 112.1(3) . 1_655
O21 Zn4 O4 105.0(4) . 1_655
O11 Zn4 O4 99.1(3) . 1_655
O15 Zn5 O3 112.0(4) 2_655 1_655
O15 Zn5 O1 96.7(4) 2_655 2_645
O3 Zn5 O1 149.1(5) 1_655 2_645
O15 Zn5 O22 95.1(3) 2_655 .
O3 Zn5 O22 91.1(4) 1_655 .
O1 Zn5 O22 97.9(4) 2_645 .
C7 O1 Zn5 101.0(10) . 2_655
C8 O3 Zn5 127.2(10) . 1_455
C8 O4 Zn4 121.9(8) . 1_455
C9 O5 Zn1 135.8(8) . 3_566
C9 O6 Zn1 123.2(9) . .
C16 O8 Zn3 109.0(6) . 2_655
C17 O9 Zn2 131.3(6) . 3_666
C17 O10 Zn2 121.0(6) . .
C18 O11 Zn4 131.0(6) . .
C18 O12 Zn3 126.5(6) . .
C25 O13 Zn1 141.4(8) . .
C25 O14 Zn1 116.4(7) . 3_566
C26 O15 Zn5 144.3(6) . 2_645
C26 O16 Zn3 125.7(6) . 2_645
C27 O17 Zn2 124.7(6) . .
C27 O18 Zn2 134.7(6) . 3_666
C28 O19 Zn1 128.5(7) . .
C35 O20 Zn2 131.3(6) . .
C39 O21 Zn4 134.3(7) . .
Zn4 O22 Zn3 107.3(3) . .
Zn4 O22 Zn5 110.9(3) . .
Zn3 O22 Zn5 114.3(3) . .
C2 C1 C6 121.0(11) . .
C2 C1 C7 120.6(12) . .
C6 C1 C7 118.2(12) . .
C1 C2 C3 120.6(11) . .
C1 C2 H3 119.7 . .
C3 C2 H3 119.7 . .
C4 C3 C8 118.3(11) . .
C4 C3 C2 119.4(10) . .
C8 C3 C2 122.2(11) . .
C3 C4 C5 119.4(12) . .
C3 C4 H6 120.3 . .
C5 C4 H6 120.3 . .
C6 C5 C4 121.9(11) . .
C6 C5 C9 119.7(10) . .
C4 C5 C9 118.4(11) . .
C5 C6 C1 117.5(10) . .
C5 C6 H9 121.2 . .
C1 C6 H9 121.2 . .
O2 C7 O1 121.9(14) . .
O2 C7 C1 119.6(13) . .
O1 C7 C1 118.3(14) . .
O3 C8 O4 120.1(11) . .
O3 C8 C3 122.2(12) . .
O4 C8 C3 117.6(11) . .
O5 C9 O6 123.5(12) . .
O5 C9 C5 117.4(10) . .
O6 C9 C5 118.6(12) . .
C11 C10 C15 120.1(9) . .
C11 C10 C16 121.0(9) . .
C15 C10 C16 118.9(8) . .
C10 C11 C12 120.3(9) . .
C10 C11 H12 119.9 . .
C12 C11 H12 119.9 . .
C13 C12 C11 119.2(8) . .
C13 C12 C17 120.6(9) . .
C11 C12 C17 120.2(8) . .
C12 C13 C14 122.3(8) . .
C12 C13 H15 118.9 . .
C14 C13 H15 118.9 . .
C15 C14 C13 118.8(8) . .
C15 C14 C18 121.6(8) . .
C13 C14 C18 119.6(8) . .
C14 C15 C10 119.3(8) . .
C14 C15 H18 120.4 . .
C10 C15 H18 120.4 . .
O7 C16 O8 125.2(9) . .
O7 C16 C10 117.8(9) . .
O8 C16 C10 117.0(8) . .
O10 C17 O9 127.2(8) . .
O10 C17 C12 116.5(8) . .
O9 C17 C12 116.2(9) . .
O11 C18 O12 125.5(8) . .
O11 C18 C14 116.7(8) . .
O12 C18 C14 117.6(8) . .
C24 C19 C20 119.5(9) . .
C24 C19 C25 120.2(9) . .
C20 C19 C25 120.4(10) . .
C21 C20 C19 117.5(9) . .
C21 C20 H21 121.2 . .
C19 C20 H21 121.2 . .
C20 C21 C22 124.2(8) . .
C20 C21 C26 118.5(8) . .
C22 C21 C26 116.6(7) . .
C23 C22 C21 114.8(8) . .
C23 C22 H24 122.6 . .
C21 C22 H24 122.6 . .
C24 C23 C22 121.1(9) . .
C24 C23 C27 119.5(8) . .
C22 C23 C27 119.3(8) . .
C19 C24 C23 121.9(9) . .
C19 C24 H27 119.0 . .
C23 C24 H27 119.0 . .
O13 C25 O14 122.1(9) . .
O13 C25 C19 115.3(11) . .
O14 C25 C19 122.6(10) . .
O15 C26 O16 125.1(8) . .
O15 C26 C21 115.6(8) . .
O16 C26 C21 119.2(8) . .
O18 C27 O17 122.0(9) . .
O18 C27 C23 119.1(8) . .
O17 C27 C23 118.8(8) . .
O19 C28 N1 123.0(11) . .
O19 C28 C29 128.2(9) . .
N1 C28 C29 108.6(10) . .
C28 C29 C30 105.8(10) . .
C28 C29 H29A 110.6 . .
C30 C29 H29A 110.6 . .
C28 C29 H29B 110.6 . .
C30 C29 H29B 110.6 . .
H29A C29 H29B 108.7 . .
C29 C30 C31 105.7(11) . .
C29 C30 H30A 110.6 . .
C31 C30 H30A 110.6 . .
C29 C30 H30B 110.6 . .
C31 C30 H30B 110.6 . .
H30A C30 H30B 108.7 . .
N1 C31 C30 99.6(11) . .
N1 C31 H31A 111.9 . .
C30 C31 H31A 111.9 . .
N1 C31 H31B 111.9 . .
C30 C31 H31B 111.9 . .
H31A C31 H31B 109.6 . .
C33 C32 N2 110.8(12) . .
C33 C32 H32A 109.5 . .
N2 C32 H32A 109.5 . .
C33 C32 H32B 109.5 . .
N2 C32 H32B 109.5 . .
H32A C32 H32B 108.1 . .
C32 C33 C34 105.4(13) . .
C32 C33 H33A 110.7 . .
C34 C33 H33A 110.7 . .
C32 C33 H33B 110.7 . .
C34 C33 H33B 110.7 . .
H33A C33 H33B 108.8 . .
C35 C34 C33 103.1(11) . .
C35 C34 H34A 111.1 . .
C33 C34 H34A 111.1 . .
C35 C34 H34B 111.1 . .
C33 C34 H34B 111.1 . .
H34A C34 H34B 109.1 . .
O20 C35 N2 124.2(9) . .
O20 C35 C34 126.6(9) . .
N2 C35 C34 109.2(9) . .
C37 C36 N3 101.8(12) . .
C37 C36 H36A 111.4 . .
N3 C36 H36A 111.4 . .
C37 C36 H36B 111.4 . .
N3 C36 H36B 111.4 . .
H36A C36 H36B 109.3 . .
C36 C37 C38 107.2(13) . .
C36 C37 H37A 110.3 . .
C38 C37 H37A 110.3 . .
C36 C37 H37B 110.3 . .
C38 C37 H37B 110.3 . .
H37A C37 H37B 108.5 . .
C39 C38 C37 105.5(12) . .
C39 C38 H38A 110.6 . .
C37 C38 H38A 110.6 . .
C39 C38 H38B 110.6 . .
C37 C38 H38B 110.6 . .
H38A C38 H38B 108.8 . .
O21 C39 N3 123.3(11) . .
O21 C39 C38 124.6(11) . .
N3 C39 C38 112.0(11) . .
C28 N1 C31 115.9(11) . .
C28 N1 H1 122.1 . .
C31 N1 H1 122.1 . .
C35 N2 C32 110.5(10) . .
C35 N2 H2 124.7 . .
C32 N2 H2 124.7 . .
C39 N3 C36 110.5(11) . .
C39 N3 H3A 124.8 . .
C36 N3 H3A 124.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O19 1.987(7) .
Zn1 O6 2.011(9) .
Zn1 O14 2.035(8) 3_566
Zn1 O5 2.067(11) 3_566
Zn1 O13 2.091(7) .
Zn1 Zn1 2.994(3) 3_566
Zn2 O20 2.014(6) .
Zn2 O17 2.016(6) .
Zn2 O18 2.021(7) 3_666
Zn2 O10 2.045(7) .
Zn2 O9 2.071(6) 3_666
Zn2 Zn2 3.005(2) 3_666
Zn3 O8 1.959(6) 2_645
Zn3 O22 1.984(7) .
Zn3 O16 1.987(6) 2_655
Zn3 O12 1.998(6) .
Zn4 O22 1.941(6) .
Zn4 O21 1.941(8) .
Zn4 O11 1.961(7) .
Zn4 O4 1.991(8) 1_655
Zn5 O15 2.020(7) 2_655
Zn5 O3 2.053(12) 1_655
Zn5 O1 2.062(11) 2_645
Zn5 O22 2.097(7) .
O1 C7 1.268(17) .
O1 Zn5 2.062(11) 2_655
O2 C7 1.219(18) .
O3 C8 1.264(16) .
O3 Zn5 2.053(12) 1_455
O4 C8 1.287(14) .
O4 Zn4 1.991(8) 1_455
O5 C9 1.240(15) .
O5 Zn1 2.067(11) 3_566
O6 C9 1.254(14) .
O7 C16 1.244(12) .
O8 C16 1.246(12) .
O8 Zn3 1.959(6) 2_655
O9 C17 1.296(11) .
O9 Zn2 2.071(6) 3_666
O10 C17 1.250(12) .
O11 C18 1.263(11) .
O12 C18 1.271(11) .
O13 C25 1.297(13) .
O14 C25 1.311(15) .
O14 Zn1 2.035(8) 3_566
O15 C26 1.223(11) .
O15 Zn5 2.020(7) 2_645
O16 C26 1.267(11) .
O16 Zn3 1.987(6) 2_645
O17 C27 1.310(12) .
O18 C27 1.262(11) .
O18 Zn2 2.021(7) 3_666
O19 C28 1.262(12) .
O20 C35 1.270(12) .
O21 C39 1.267(12) .
C1 C2 1.421(16) .
C1 C6 1.429(19) .
C1 C7 1.461(19) .
C2 C3 1.427(16) .
C2 H3 0.9500 .
C3 C4 1.392(18) .
C3 C8 1.412(16) .
C4 C5 1.463(15) .
C4 H6 0.9500 .
C5 C6 1.403(17) .
C5 C9 1.501(18) .
C6 H9 0.9500 .
C10 C11 1.368(13) .
C10 C15 1.439(14) .
C10 C16 1.533(13) .
C11 C12 1.434(14) .
C11 H12 0.9500 .
C12 C13 1.346(13) .
C12 C17 1.518(11) .
C13 C14 1.424(11) .
C13 H15 0.9500 .
C14 C15 1.390(13) .
C14 C18 1.482(12) .
C15 H18 0.9500 .
C19 C24 1.366(14) .
C19 C20 1.473(12) .
C19 C25 1.476(15) .
C20 C21 1.330(13) .
C20 H21 0.9500 .
C21 C22 1.467(12) .
C21 C26 1.530(11) .
C22 C23 1.426(11) .
C22 H24 0.9500 .
C23 C24 1.390(14) .
C23 C27 1.467(14) .
C24 H27 0.9500 .
C28 N1 1.342(13) .
C28 C29 1.472(16) .
C29 C30 1.541(17) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.57(2) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 N1 1.523(16) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.38(2) .
C32 N2 1.459(16) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.589(19) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.512(15) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 N2 1.361(13) .
C36 C37 1.44(2) .
C36 N3 1.548(19) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.561(19) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.367(16) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 N3 1.356(15) .
N1 H1 0.8800 .
N2 H2 0.8800 .
N3 H3A 0.8800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.761 0.107 0.160 3193.2 1972.0
